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39 #ifndef INTEGRALS_1EL_SINGLE_HEADER
40 #define INTEGRALS_1EL_SINGLE_HEADER
Constants for the number pi and some related numbers like sqrt(pi).
Definition: basisinfo.h:50
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
double ergo_real
Definition: realtype.h:69
Code for Boys function evaluation.
ergo_real do_1e_repulsion_integral_using_symb_info(const DistributionSpecStruct &psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
Definition: integrals_1el_single.cc:189
monomial_info_struct monomial_info
Definition: integral_info.h:105
#define pi
Definition: pi.h:57
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
int monomial_index_list[MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1]
Definition: monomial_info.h:62
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights ¶msCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
static ergo_real do_1e_repulsion_integral_using_symb_info_h(const DistributionSpecStruct &psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
Definition: integrals_1el_single.cc:54
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
ergo_real do_1e_repulsion_integral_list_using_symb_info(DistributionSpecStruct *psi, const ergo_real *pointChargeList, const ergo_real *pointChargeCoordsList, int noOfPointCharges, const IntegralInfo &integralInfo)
std::vector< ergo_real > do_1e_repulsion_integral_derivatives_using_symb_info(const DistributionSpecStruct *psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
Definition: integrals_1el_single.cc:113
Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution...
std::vector< ergo_real > do_1e_repulsion_integral_derivatives_using_symb_info(const DistributionSpecStruct *psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
Definition: integrals_1el_single.cc:113
Code for setting up basis functions starting from shells.
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
Definition: integral_info.h:148
ergo_real do_1e_repulsion_integral_using_symb_info(const DistributionSpecStruct &psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
Definition: integrals_1el_single.cc:189
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
int multiply_by_hermite_conversion_matrix_from_right(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:253
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52